UCSF

ZINC03931527

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 20th, 2005 41 No

Popular Name: vaptan vaptan

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.08 6.62 -25.09 3 10 0 139 620.511 7 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5338755; US5397801; US5481005; US5578633 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.30 Binding ≤ 10μM
V2R-1-E Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 285 0.22 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 13 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 0.19 0.33 Binding ≤ 1μM
V1AR_RAT P30560 Vasopressin V1a Receptor, Rat 1.43 0.30 Binding ≤ 1μM
V2R_RAT Q00788 Vasopressin V2 Receptor, Rat 285 0.22 Binding ≤ 1μM
V2R_HUMAN P30518 Vasopressin V2 Receptor, Human 178 0.23 Binding ≤ 1μM
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 0.19 0.33 Binding ≤ 10μM
V1AR_RAT P30560 Vasopressin V1a Receptor, Rat 1.43 0.30 Binding ≤ 10μM
V2R_HUMAN P30518 Vasopressin V2 Receptor, Human 178 0.23 Binding ≤ 10μM
V2R_RAT Q00788 Vasopressin V2 Receptor, Rat 285 0.22 Binding ≤ 10μM
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 13 0.27 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
G alpha (s) signalling events
Vasopressin regulates renal water homeostasis via Aquaporins
Vasopressin-like receptors

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.